- 5 of 6 defined stereocentres
(4aR,4bS,7R,10aS,10bR)-8-Chloro-6a-ethyl-7-hydroxy-4,4a,4b,5,6,6a,7,10,10a,10b,11,12-dodecahydro-2(3H)-chrysenone
O=C4\C=C2/[C@@H]([C@H]1CCC3([C@@H](O)C(\Cl)=C/C[C@H]3[C@@H]1CC2)CC)CC4
InChI=1S/C20H27ClO2/c1-2-20-10-9-15-14-6-4-13(22)11-12(14)3-5-16(15)17(20)7-8-18(21)19(20)23/h8,11,14-17,19,23H,2-7,9-10H2,1H3/t14-,15+,16+,17-,19-,20?/m0/s1
MWNUAFQFPPZQNB-NHTVYBLFSA-N
CSID:9733847, http://www.chemspider.com/Chemical-Structure.9733847.html (accessed 11:28, Apr 19, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.74 (Adapted Stein & Brown method) Melting Pt (deg C): 167.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-009 (Modified Grain method) Subcooled liquid VP: 3.01E-008 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8.179 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1072 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.549E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -6.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.997 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4584 Biowin2 (Non-Linear Model) : 0.0094 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2113 (months ) Biowin4 (Primary Survey Model) : 3.2178 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3259 Biowin6 (MITI Non-Linear Model): 0.0175 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6154 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.01E-006 Pa (3.01E-008 mm Hg) Log Koa (Koawin est ): 10.997 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.748 Octanol/air (Koa) model: 0.0244 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.984 Octanol/air (Koa) model: 0.661 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.9109 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.973 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.451056 E-17 cm3/molecule-sec Half-Life = 0.136 Days (at 7E11 mol/cm3) Half-Life = 3.255 Hrs Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5490 Log Koc: 3.740 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.438 (BCF = 274.1) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 2.96E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.62E+005 hours (1.508E+004 days) Half-Life from Model Lake : 3.949E+006 hours (1.645E+005 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0296 1.22 1000 Water 12.6 1.44e+003 1000 Soil 82.8 2.88e+003 1000 Sediment 4.6 1.3e+004 0 Persistence Time: 1.78e+003 hr
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